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52898-06-3

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Basic Information
CAS No.: 52898-06-3
Name: 3-(3-Methoxy-5-isoxazolyl)propanoic acid
Molecular Structure:
Molecular Structure of 52898-06-3 (3-(3-Methoxy-5-isoxazolyl)propanoic acid)
Formula: C7H9NO4
Molecular Weight: 171.153
Synonyms: NSC 303800;3-(3-methoxy-1,2-oxazol-5-yl)propanoic acid;
Density: 1.282 g/cm3
Boiling Point: 349.5 °C at 760 mmHg
Flash Point: 165.2 °C
PSA: 72.56000
LogP: 0.70040
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Specification

The CAS registry number of 5-Isoxazolepropanoicacid,3-methoxy- is 52898-06-3. The IUPAC name is 3-(3-Methoxy-1,2-oxazol-5-yl)propanoic acid. In addition, the formula is C7H9NO4 and the molecular weight is 171.15066.

Physical properties about this chemical are: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.24; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 61.56 Å2; (11)Index of Refraction: 1.497; (12)Molar Refractivity: 39.06 cm3; (13)Molar Volume: 133.4 cm3; (14)Polarizability: 15.48 ×10-24cm3; (15)Surface Tension: 47.5 dyne/cm; (16)Density: 1.282 g/cm3; (17)Flash Point: 165.2 °C; (18)Enthalpy of Vaporization: 62.69 kJ/mol; (19)Boiling Point: 349.5 °C at 760 mmHg; (20)Vapour Pressure: 1.75E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1onc(OC)c1
(2)InChI: InChI=1/C7H9NO4/c1-11-6-4-5(12-8-6)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
(3)InChIKey: XWBIAAGRBWFOCT-UHFFFAOYAP